
 CHEMBL561167

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.9730    1.1039   -1.4709 C   0  0  0  0  0
    2.4917    1.1289   -1.4394 C   0  0  0  0  0
    3.0241    1.1552   -0.0050 C   0  0  0  0  0
    4.4823    1.1755    0.0184 N   0  0  0  0  0
    5.1350   -0.0607   -0.0196 C   0  0  0  0  0
    4.5740   -1.1509   -0.0614 O   0  0  0  0  0
    6.5441    0.0654   -0.0148 C   0  0  0  0  0
    7.1993    1.2524    0.0017 C   0  0  0  0  0
    8.5494    1.0777    0.0183 N   0  0  0  0  0
    8.7361   -0.2363   -0.0180 C   0  0  0  0  0
    7.5172   -0.8868   -0.0230 N   0  0  0  0  0
   10.0244   -0.9330   -0.0204 C   0  0  0  0  0
   10.1736   -2.2113   -0.5796 C   0  0  0  0  0
   11.4139   -2.8559   -0.5617 C   0  0  0  0  0
   12.5175   -2.2310    0.0143 C   0  0  0  0  0
   12.3858   -0.9583    0.5652 C   0  0  0  0  0
   11.1475   -0.3116    0.5427 C   0  0  0  0  0
    6.5184    2.4463   -0.0039 N   0  0  0  0  0
    5.1183    2.4357    0.0038 C   0  0  0  0  0
    4.4672    3.4854   -0.0060 O   0  0  0  0  0
    7.2319    3.7177    0.0475 C   0  0  0  0  0
    7.4623    4.1714    1.4856 C   0  0  0  0  0
    8.1608    5.5220    1.5394 C   0  0  0  0  0
    8.3524    5.8692    2.9104 O   0  0  0  0  0
    8.9818    7.1352    3.0509 C   0  0  0  0  0
    0.6164    1.0768   -2.5053 H   0  0  0  0  0
    0.5563    1.9950   -0.9908 H   0  0  0  0  0
    0.5844    0.2205   -0.9544 H   0  0  0  0  0
    2.8515    2.0066   -1.9892 H   0  0  0  0  0
    2.8777    0.2483   -1.9665 H   0  0  0  0  0
    2.6664    0.2733    0.5399 H   0  0  0  0  0
    2.6342    2.0330    0.5233 H   0  0  0  0  0
    7.3707   -1.8868   -0.0121 H   0  0  0  0  0
    9.3387   -2.7172   -1.0566 H   0  0  0  0  0
   11.5196   -3.8436   -1.0038 H   0  0  0  0  0
   13.4819   -2.7326    0.0280 H   0  0  0  0  0
   13.2458   -0.4656    1.0114 H   0  0  0  0  0
   11.0577    0.6841    0.9741 H   0  0  0  0  0
    6.6470    4.4737   -0.4902 H   0  0  0  0  0
    8.1842    3.6194   -0.4874 H   0  0  0  0  0
    8.0586    3.4278    2.0294 H   0  0  0  0  0
    6.5093    4.2322    2.0263 H   0  0  0  0  0
    7.5471    6.2873    1.0500 H   0  0  0  0  0
    9.1337    5.4685    1.0374 H   0  0  0  0  0
    9.1194    7.3339    4.1172 H   0  0  0  0  0
    8.3531    7.9238    2.6267 H   0  0  0  0  0
    9.9628    7.1323    2.5663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561167

>  <PubChem CID>
45268927

>  <Formula>
C18H22N4O3

>  <Molecular Weight>
342.399000

>  <IUPAC Name>
3-(3-methoxypropyl)-8-phenyl-1-propyl-7H-purine-2,6-dione

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CC=CC=C3)N(C1=O)CCCOC

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CC=CC=C3)N(C1=O)CCCOC

>  <InChI Std. ID>
InChI=1S/C18H22N4O3/c1-3-10-22-17(23)14-16(21(18(22)24)11-7-12-25-2)20-15(19-14)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,19,20)

>  <InChI Key>
ABIXUHSEHFCQMV-UHFFFAOYSA-N

